AIMC Topic: Adsorption

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Transformer-based deep learning models for adsorption capacity prediction of heavy metal ions toward biochar-based adsorbents.

Journal of hazardous materials
Biochar adsorbents synthesized from food and agricultural wastes are commonly applied to eliminate heavy metal (HM) ions from wastewater. However, biochar's diverse characteristics and varied experimental conditions make the accurate estimation of th...

Data-Driven Prediction of Configurational Stability of Molecule-Adsorbed Heterogeneous Catalysts.

Journal of chemical information and modeling
The design of new heterogeneous catalysts that convert small molecules into valuable chemicals is a key challenge for constructing sustainable energy systems. Density functional theory (DFT)-based design frameworks based on the understanding of molec...

Evaluation of reproducible cryogel preparation based on automated image analysis using deep learning.

Journal of biomedical materials research. Part A
Cryogels represent a class of porous sponge-like materials possessing unique properties including high-fidelity reproduction of tissue structure and maximized permeability. Their architecture is mainly based on an interconnected network of macropores...

Prediction of heavy metals adsorption by hydrochars and identification of critical factors using machine learning algorithms.

Bioresource technology
Hydrochar has become a popular product for immobilizing heavy metals in water bodies. However, the relationships between the preparation conditions, hydrochar properties, adsorption conditions, heavy metal types, and the maximum adsorption capacity (...

Constructing porous ZnFC-PA/PSF composite spheres for highly efficient Cs removal.

Journal of environmental sciences (China)
Radioisotope leaking from nuclear waste has become an intractable problem due to its gamma radiation and strong water solubility. In this work, a novel porous ZnFC-PA/PSF composite sphere was fabricated by immobilization of ferrocyanides modified zin...

Optimization of the Mixed Gas Detection Method Based on Neural Network Algorithm.

ACS sensors
Real-time mixed gas detection has attracted significant interest for being a key factor for applications of the electronic nose (E-nose). However, mixed gas detection still faces the challenge of long detection time and a large amount of training dat...

Prediction of fluid oil and gas volumes of shales with a deep learning model and its application to the Bakken and Marcellus shales.

Scientific reports
The fluid oil and gas volumes (S1) retained within the shales are one of the most important parameter of producible fluid oil and gas saturations of shales together with total organic carbon content. The S1 volumes can directly be obtained by Rock-Ev...

Universal machine-learning algorithm for predicting adsorption performance of organic molecules based on limited data set: Importance of feature description.

The Science of the total environment
Adsorption of organic molecules from aqueous solution offers a simple and effective method for their removal. Recently, there have been several attempts to apply machine learning (ML) for this problem. To this end, polyparameter linear free energy re...

Interpretable Deep Learning Model for Analyzing the Relationship between the Electronic Structure and Chemisorption Property.

The journal of physical chemistry letters
The use of machine learning (ML) is exploding in materials science as a result of its high predictive performance of material properties. Tremendous trainable parameters are required to build an outperforming predictive model, which makes it impossib...

Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach.

Journal of molecular modeling
The Hopfield Neural Network has been successfully applied to solve ill-posed inverse problems in different fields of chemistry and physics. In this work, the non-linear approach for this method will be applied to retrieve the empirical parameters of ...